CN117497102B - Prediction method and system for helium bubble evolution of metal material irradiation - Google Patents
Prediction method and system for helium bubble evolution of metal material irradiation Download PDFInfo
- Publication number
- CN117497102B CN117497102B CN202311453483.6A CN202311453483A CN117497102B CN 117497102 B CN117497102 B CN 117497102B CN 202311453483 A CN202311453483 A CN 202311453483A CN 117497102 B CN117497102 B CN 117497102B
- Authority
- CN
- China
- Prior art keywords
- helium
- nuclear power
- evolution
- structural material
- bubble
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Active
Links
- SWQJXJOGLNCZEY-UHFFFAOYSA-N helium atom Chemical compound [He] SWQJXJOGLNCZEY-UHFFFAOYSA-N 0.000 title claims abstract description 169
- 229910052734 helium Inorganic materials 0.000 title claims abstract description 160
- 239000001307 helium Substances 0.000 title claims abstract description 143
- 238000000034 method Methods 0.000 title claims abstract description 73
- 239000007769 metal material Substances 0.000 title claims description 18
- 239000000463 material Substances 0.000 claims abstract description 71
- 239000000126 substance Substances 0.000 claims abstract description 26
- 239000007789 gas Substances 0.000 claims abstract description 13
- 239000002184 metal Substances 0.000 claims abstract description 9
- 230000008569 process Effects 0.000 claims description 38
- 238000004364 calculation method Methods 0.000 claims description 35
- 238000000329 molecular dynamics simulation Methods 0.000 claims description 14
- 230000015572 biosynthetic process Effects 0.000 claims description 12
- 239000002245 particle Substances 0.000 claims description 6
- 238000012800 visualization Methods 0.000 claims description 5
- 230000035945 sensitivity Effects 0.000 claims description 2
- 239000000758 substrate Substances 0.000 claims 1
- 238000009792 diffusion process Methods 0.000 abstract description 5
- 230000035882 stress Effects 0.000 description 23
- 238000004088 simulation Methods 0.000 description 13
- 238000005457 optimization Methods 0.000 description 7
- 239000011159 matrix material Substances 0.000 description 6
- 230000007547 defect Effects 0.000 description 5
- 229910000963 austenitic stainless steel Inorganic materials 0.000 description 4
- 239000013078 crystal Substances 0.000 description 4
- 238000010586 diagram Methods 0.000 description 4
- 230000000694 effects Effects 0.000 description 4
- 238000005516 engineering process Methods 0.000 description 4
- -1 helium ions Chemical class 0.000 description 4
- 238000012545 processing Methods 0.000 description 4
- 238000004590 computer program Methods 0.000 description 3
- 238000011160 research Methods 0.000 description 3
- 108010063499 Sigma Factor Proteins 0.000 description 2
- 230000009471 action Effects 0.000 description 2
- 238000011161 development Methods 0.000 description 2
- 238000002474 experimental method Methods 0.000 description 2
- 230000003993 interaction Effects 0.000 description 2
- 238000012986 modification Methods 0.000 description 2
- 230000004048 modification Effects 0.000 description 2
- 230000035755 proliferation Effects 0.000 description 2
- 238000005510 radiation hardening Methods 0.000 description 2
- 238000011084 recovery Methods 0.000 description 2
- 101100518501 Mus musculus Spp1 gene Proteins 0.000 description 1
- 230000004075 alteration Effects 0.000 description 1
- 238000005094 computer simulation Methods 0.000 description 1
- 125000004122 cyclic group Chemical group 0.000 description 1
- 238000006073 displacement reaction Methods 0.000 description 1
- 238000011156 evaluation Methods 0.000 description 1
- 230000006355 external stress Effects 0.000 description 1
- 229910000765 intermetallic Inorganic materials 0.000 description 1
- 238000009377 nuclear transmutation Methods 0.000 description 1
- 230000006911 nucleation Effects 0.000 description 1
- 238000010899 nucleation Methods 0.000 description 1
- 230000000704 physical effect Effects 0.000 description 1
- 230000002459 sustained effect Effects 0.000 description 1
- 230000002123 temporal effect Effects 0.000 description 1
Classifications
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Landscapes
- Engineering & Computer Science (AREA)
- Computing Systems (AREA)
- Theoretical Computer Science (AREA)
- Life Sciences & Earth Sciences (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Physics & Mathematics (AREA)
- Health & Medical Sciences (AREA)
- General Health & Medical Sciences (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Monitoring And Testing Of Nuclear Reactors (AREA)
Abstract
The invention discloses a prediction method and a prediction system for irradiation helium bubble evolution of a nuclear power system metal structure material, which belong to the technical field of microstructure prediction under the irradiation condition of the nuclear power system metal structure material, and comprise the following steps: obtaining chemical free energy density of the nuclear power structural material based on vacancy forming energy, helium atom forming energy, gas constant, molar volume fraction and absolute temperature of the nuclear power structural material; based on the elastic constant and elastic strain of the nuclear power structural material, the elastic free energy density of the nuclear power structural material is obtained; based on the chemical free energy density and the elastic free energy density, a dynamic model based on a phase field equation is constructed by collecting the diffusion coefficients of vacancies and helium atoms of the nuclear power structural material and the generation rate of irradiated helium atoms, and the irradiation helium bubble evolution of the nuclear power structural material is predicted; the invention lays a theoretical foundation for helium bubble evolution under irradiation conditions more mechanically and physically.
Description
Technical Field
The invention relates to the technical field of microstructure prediction under a nuclear power system metal structure material irradiation condition, in particular to a prediction method and a prediction system for helium bubble evolution under metal material irradiation.
Background
With the increasing demand for clean energy in modern society, nuclear energy has been called an important layout of modern energy systems. The material problem of advanced nuclear energy systems, mainly fast breeder stacks, is a major problem for project development. Nuclear structural materials, compared to other industries, are exposed to neutron irradiation during service, and sustained displacement damage can produce saturation point defects such as vacancies and interstitial atoms. Under the combined action of diffusion, temperature, stress and intrinsic microstructure (such as grain boundaries, dislocations and interfaces), these point defects tend to evolve into dislocation loops, voids and bubbles. Helium bubbles formed by transmutation helium in irradiated materials have been a particular concern because of irradiation hardening and high temperature helium embrittlement that can lead to inter-metallic crystal fracture. However, the spatial and temporal resolution of the experimental instrument severely limits the nano-and micro-scale helium bubble studies. With the development of computer simulation technology, many research efforts have revealed nucleation, growth and coarsening processes of He bubbles from atomic, nano and micro scale, improving understanding of He bubbles in irradiated materials. But the evolution of He bubbles and the stress strain state of materials have strong interaction in the actual service process. On the one hand, the high pressure inside the He bubbles may cause plastic deformation at high temperatures, yielding from the material never occurring under service conditions. On the other hand, nuclear power structural materials are often in service under the action of stress, but few researches report the influence of stress states on irradiation He bubbles. Therefore, establishing the He bubble evolution equation with physical significance is of great significance for understanding the formation of irradiation He bubbles and predicting irradiation defects in materials, so that the interaction between the irradiation He bubbles and stress states is understood in depth, and important theoretical basis can be provided for performance evaluation and service life prediction of nuclear power structural materials.
Disclosure of Invention
In order to solve the problems, the invention aims to provide a technology for quantitatively predicting helium bubble evolution, which lays a theoretical foundation for helium bubble evolution under irradiation conditions more mechanically and mechanically.
In order to achieve the technical purpose, the application provides a prediction method for the evolution of a helium bubble irradiated by a metal material, which comprises the following steps:
obtaining chemical free energy density of the nuclear power structural material based on vacancy forming energy, helium atom forming energy, gas constant, molar volume fraction and absolute temperature of the nuclear power structural material;
based on the elastic constant and elastic strain of the nuclear power structural material, the elastic free energy density of the nuclear power structural material is obtained;
based on the chemical free energy density and the elastic free energy density, a dynamic model based on a phase field equation is constructed by collecting the diffusion coefficients of vacancies and helium atoms of the nuclear power structural material and the generation rate of irradiated helium atoms, and the irradiation helium bubble evolution of the nuclear power structural material is predicted.
Preferably, in the process of obtaining the vacancy forming energy and the helium atom forming energy of the nuclear power structural material, the total energy of the unit cell containing the vacancy after optimization and the total energy of the unit cell containing the interstitial helium atom after optimization are obtained, and according to the total energy and the total particle number of the complete unit cell after optimization, molecular dynamics calculation is carried out to obtain the vacancy forming energy and the helium atom forming energy respectively.
Preferably, in the process of obtaining the chemical free energy density, the chemical free energy density is generated by setting an interpolation function based on the first free energy density of the matrix and the second free energy density of the helium bubble, wherein the first free energy density and the second free energy density are obtained according to the vacancy concentration and the helium concentration.
Preferably, in the process of obtaining the first free energy density, the first free energy density is obtained from the mole volume fraction, the avogaldel-crafts constant, the gas constant and the absolute temperature based on the vacancy concentration and the helium concentration.
Preferably, in the process of obtaining the second free energy density, the second free energy density is obtained based on the vacancy concentration and the helium concentration, based on the equilibrium concentration of helium in the helium bubble, and the maximum concentration of helium in the helium bubble, and based on the molar volume fraction, the gas constant, and the absolute temperature.
Preferably, in the process of acquiring the elastic constant and the elastic strain, acquiring the elastic constant of the nuclear power structural material by acquiring small strain in the j direction of the nuclear power structural material, stress under positive strain condition and stress under negative strain condition;
Based on the total strain of the nuclear power structural material, the elastic strain is obtained according to the intrinsic strain of the irradiation helium bubble of the nuclear power structural material and the plastic strain of the nuclear power structural material.
Preferably, in the process of obtaining the intrinsic strain of the irradiated helium bubble, the intrinsic strain of the irradiated helium bubble is obtained according to the kronecker function by obtaining components of the internal pressure and the elastic constant of the helium bubble, wherein the internal pressure of the helium bubble is obtained by the helium concentration in the helium bubble, boltzmann constant, absolute temperature, atomic volume, and van der waals constant.
Preferably, in the process of obtaining the plastic strain, the plastic strain is obtained according to an initial plastic shear rate, a shear rate of dislocation, a strain sensitivity index, schimid tensor factors, a stress tensor, a critical shear stress, a total slip system number and a current slip system.
Preferably, in the process of predicting the irradiation helium bubble evolution of the nuclear power structural material, constructing a phase field equation thermodynamic model for describing the irradiation helium bubble evolution of the nuclear power system metal structural material based on the chemical free energy density and the elastic free energy density; the method comprises the steps of obtaining interfacial mobility, chemical mobility of helium and vacancies and generation rate of helium and vacancies under irradiation conditions, constructing a dynamic model of a phase field equation, obtaining a component field and a sequence parameter field of a current time step, performing visualization, obtaining morphology evolution of helium bubbles of the current time step, performing quantitative statistics on density and size of the helium bubbles according to the sequence parameter field, and performing iterative calculation to obtain an evolution process of irradiation helium bubbles.
The invention also discloses a prediction system for the evolution of the helium bubble irradiated by the metal material, which comprises the following steps:
The data acquisition module is used for acquiring vacancy formation energy, helium atom formation energy, gas constant, mole volume fraction and absolute temperature of the nuclear power structural material;
And the chemical free energy density calculation module is used for calculating the chemical free energy density according to the vacancy forming energy, the helium atom forming energy, the gas constant, the mole volume fraction and the absolute temperature of the nuclear power structural material. Obtaining chemical free energy density of a nuclear power structural material;
The elastic free energy density calculation module is used for obtaining the elastic free energy density of the nuclear power structural material based on the elastic constant and the elastic strain of the nuclear power structural material;
The irradiation helium bubble evolution prediction module is used for constructing a thermodynamic model of a phase field equation describing the irradiation helium bubble evolution of the metal structural material of the nuclear power system based on the chemical free energy density and the elastic free energy density; and (3) constructing a dynamic model of a phase field equation by collecting the diffusion coefficients of vacancies and helium atoms of the nuclear power structural material and the generation rate of irradiated helium atoms, and predicting the irradiation helium bubble evolution of the nuclear power structural material.
The invention discloses the following technical effects:
the formation and evolution of irradiation helium bubbles can be researched by using phase field simulation, the density and the size of the helium bubbles can be quantitatively obtained, and the defects of experimental research can be made up to a limited extent;
Based on the crystal plasticity theory, the invention considers the plastic deformation possibly caused by high internal pressure in helium bubbles, and improves the precision of predicting helium bubble evolution by phase field simulation;
The prediction method is simple, and the required parameters can be determined through atomic simulation and finite element simulation.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings that are needed in the embodiments will be briefly described below, and it is obvious that the drawings in the following description are only some embodiments of the present invention, and other drawings may be obtained according to these drawings without inventive effort for a person skilled in the art.
FIG. 1 is a schematic flow chart of a method according to an embodiment of the invention;
FIG. 2 is a graph of the evolution process of a simulated single helium bubble according to an embodiment of the present invention, wherein a is a simulated step 1, b is a simulated time step 20, and c is a simulated time step 30.;
FIG. 3 is a schematic representation of helium concentration variation during simulation of single helium bubble evolution in accordance with an embodiment of the present invention;
FIG. 4 is a graph comparing the size and size distribution of helium bubbles under irradiation of helium ions at 550 ℃ for a simulated 316H austenitic stainless steel according to an embodiment of the present invention with an experiment;
Fig. 5 is a graph depicting the effect of stress on He bubbles under helium ion irradiation at 550 c for a simulated 316H austenitic stainless steel according to an embodiment of the present invention.
Detailed Description
For the purpose of making the objects, technical solutions and advantages of the embodiments of the present application more apparent, the technical solutions of the embodiments of the present application will be clearly and completely described below with reference to the accompanying drawings in the embodiments of the present application, and it is apparent that the described embodiments are only some embodiments of the present application, not all embodiments. The components of the embodiments of the present application generally described and illustrated in the figures herein may be arranged and designed in a wide variety of different configurations. Thus, the following detailed description of the embodiments of the application, as presented in the figures, is not intended to limit the scope of the application, as claimed, but is merely representative of selected embodiments of the application. All other embodiments, which can be made by a person skilled in the art without making any inventive effort, are intended to be within the scope of the present application.
As shown in fig. 1-5, the present invention provides a prediction technique for the evolution of helium bubbles irradiated by a metal material, which comprises a prediction method, and a process for constructing a prediction system according to the prediction method, wherein the specific process is as follows:
Establishing chemical free energy density of the material based on vacancy forming energy, helium atom forming energy, gas constant, molar volume fraction and absolute temperature of the nuclear power structural material;
Based on the elastic constant and elastic strain of the nuclear power structural material, establishing the elastic free energy density of the material;
Based on the chemical free energy density and the elastic free energy density, constructing a phase field equation thermodynamic (model) module for describing the evolution of the irradiation helium bubble of the metal structural material of the nuclear power system;
Based on a thermodynamic (model) module, constructing a dynamics (model) module of a phase field equation by collecting vacancies of the nuclear structural material, diffusion coefficients of helium atoms and generation rate of irradiated helium atoms;
And establishing a data processing (model) module based on the calculation result of the phase field dynamics (model) module.
Based on the data result of the data processing (model) module, the thermodynamic (model) module and the kinetic (model) module of the next simulation time step are calculated, and the evolution of the irradiation helium bubble is obtained through the loop iteration.
The vacancy forming energy as well as helium atom forming energy are calculated based on molecular dynamics.
The molecular dynamics calculation method comprises the following steps: molecular dynamics calculation is carried out by adopting LAMMPS software, and a calculation formula of vacancy forming energy is as follows:
In the method, in the process of the invention, For vacancy forming energy, E f is the total energy of the unit cell after optimization containing vacancies, E 0 is the total energy of the complete unit cell after optimization, and N 0 is the total particle count.
The calculation formula of the formation energy of helium atoms is:
In the method, in the process of the invention, For helium atom formation energy, E i is the total energy of the optimized unit cell containing interstitial helium atoms, E 0 is the total energy of the optimized complete unit cell, and N 0 is the total particle count.
The elastic constants of the materials are calculated based on molecular dynamics.
The molecular dynamics calculation method comprises the following steps: molecular dynamics calculation is carried out by using LAMMPS software, and the calculation formula of the elastic constant is as follows:
where C ij is the elastic constant, δ ε j is the small strain in the j direction, < σ i(+δεj) > is the stress under positive strain conditions, < σ i(-δεj) > is the stress under negative strain conditions.
The calculation formula of elastic strain is:
In the method, in the process of the invention, For elastic strain, ∈ ij is the total strain,In order to irradiate the intrinsic strain of the helium bubble,Is plastic strain.
The intrinsic strain calculation formula of the irradiated helium bubble is:
Where P is helium bubble internal pressure, C 11 and C 12 are components of elastic constants, and delta ij is a Cronecker function.
The internal helium bubble pressure is calculated based on the helium concentration in the helium bubble, and the calculation formula is as follows:
Where c g is the helium concentration in the helium bubble, k B is the boltzmann constant, T is absolute temperature, Ω is atomic volume, and b is the van der waals constant.
The calculation formula of the plastic strain is as follows:
In the method, in the process of the invention, In order to achieve an initial plastic shear rate,N is the strain sensitive index, m α is the Schimid tensor factor, σ is the stress tensor,The critical shear stress, N, is the total number of slip systems and α is the current slip system.
The critical shear stress is calculated based on a dislocation model, and the calculation formula is as follows:
In the method, in the process of the invention, As a result of the inherent resistance of the crystal lattice,In order for the dislocation density to be mobile,For the immobile dislocation density, a α is the hardening coefficient between dislocations, μ is the shear modulus, b is the length of the berkovich vector, Δτ ir is the contribution of radiation hardening to the critical shear stress.
The calculation formula of dislocation density is:
in the formula, k mul,Rcp,βρ,krecov represents the proliferation of movable dislocation, annihilation of movable dislocation, and thermal recovery of movable dislocation and immovable dislocation, respectively.
The component field and the sequence parameter field of the current time step are calculated by a dynamics (model) module based on a phase field equation, and the visualization is carried out by PARAVIEW software to obtain the morphology evolution of helium bubbles;
The helium bubble density and size are quantitatively counted by a sequence parameter field of the current time step calculated by a dynamics (model) module based on a field equation.
Based on quantitative statistics of helium bubble density and size, obtaining the helium bubble internal pressure of the next time step, and carrying out loop iteration to obtain the evolution process of the irradiation helium bubble.
Example 1: the embodiment adopts the prediction technology of the irradiation helium bubble evolution of the metal material, taking nuclear grade 316H austenitic stainless steel as an example, and comprises the following steps:
as shown in fig. 1, a flow chart of a prediction technique for helium bubble evolution by metal material irradiation is provided in the embodiment of the present disclosure.
Step 1: the vacancy forming energy and helium atom forming energy are calculated based on molecular dynamics.
The molecular dynamics calculation method comprises the following steps: molecular dynamics calculation is carried out by adopting LAMMPS software, and a calculation formula of vacancy forming energy is as follows:
In the method, in the process of the invention, For vacancy forming energy, E f is the total energy of the unit cell after optimization containing vacancies, E 0 is the total energy of the complete unit cell after optimization, and N 0 is the total particle count.
The calculation formula of the formation energy of helium atoms is:
In the method, in the process of the invention, For helium atom formation energy, E i is the total energy of the optimized unit cell containing interstitial helium atoms, E 0 is the total energy of the optimized complete unit cell, and N 0 is the total particle count.
Step 2: obtaining chemical free energy density:
fbulk＝h(η)fmatrix(cv,cg)+j(η)fbubble(cv,cg)；
Where h (η) = (η -1) 2 and j (η) = η 2 are interpolation functions, f matrix and f bubble are the free energy density of the matrix (first free energy density) and the free energy density of the helium bubble (second free energy density), respectively, c v and c g are component fields in the phase field simulation, respectively representing the vacancy concentration and the helium concentration. η is a non-conservative field variable describing helium bubble evolution in phase field simulation, η=0 represents the matrix and η=1 represents the helium bubble.
The free energy density of the matrix is expressed as:
Wherein V m is the molar volume fraction, N A is the Avwherero constant, R is the gas constant, and T is the absolute temperature.
The free energy density expression of helium bubbles is:
In the method, in the process of the invention, Is the equilibrium concentration of helium in the helium bubble,Is the maximum concentration of helium in the helium bubble.
Step 3: the elastic constant of the material is calculated based on molecular dynamics. The molecular dynamics calculation method comprises the following steps: molecular dynamics calculation is carried out by using LAMMPS software, and the calculation formula of the elastic constant is as follows:
where C ij is the elastic constant, δ ε j is the small strain in the j direction, < σ i(+δεj) > is the stress under positive strain conditions, < σ i(-δεj) > is the stress under negative strain conditions.
Step 4: an elastic strain calculation formula is written:
In the method, in the process of the invention, For elastic strain, ∈ ij is the total strain,In order to irradiate the intrinsic strain of the helium bubble,Is plastic strain.
Step 5: calculating the intrinsic strain of the irradiated helium bubble:
Where P is helium bubble internal pressure, C 11 and C 12 are components of elastic constants, and delta ij is a Cronecker function.
The internal helium bubble pressure is calculated based on the helium concentration in the helium bubble, and the calculation formula is as follows:
Where c g is the helium concentration in the helium bubble, k B is the boltzmann constant, T is absolute temperature, Ω is atomic volume, and b is the van der waals constant.
Step 6: calculating plastic strain:
In the method, in the process of the invention, In order to achieve an initial plastic shear rate,N is the strain sensitive index, m α is the Schimid tensor factor, σ is the stress tensor,The critical shear stress, N, is the total number of slip systems and α is the current slip system.
In step 6, the calculation formula of the critical shear stress is:
In the method, in the process of the invention, As a result of the inherent resistance of the crystal lattice,In order for the dislocation density to be mobile,For the immobile dislocation density, a α is the hardening coefficient between dislocations, μ is the shear modulus, b is the length of the berkovich vector, Δτ ir is the contribution of radiation hardening to the critical shear stress.
In step 6, the calculation formula of dislocation density is:
in the formula, k mul,Rcp,βρ,krecov represents the proliferation of movable dislocation, annihilation of movable dislocation, and thermal recovery of movable dislocation and immovable dislocation, respectively.
Step 7: based on the calculated intrinsic and plastic strains of the helium bubble, an elastic free energy density is obtained:
wherein C ijkl represents an elastic constant, ε ij represents a total strain, Indicating the intrinsic strain of the helium bubble,Indicating plastic strain.
Step 8: constructing a phase field equation thermodynamic (model) module for describing the evolution of the irradiation helium bubble of the metal structural material of the nuclear power system according to the calculated chemical free energy density and the elastic free energy density:
Wherein F represents the energy of the whole simulation system, k is a parameter related to interface energy, and V represents a phase field simulation system.
Step 9: a dynamics (model) module for constructing a phase field equation:
Where M η is the interfacial mobility, M g and M v are the chemical mobility of helium and vacancies, and g g and g v represent the rate of helium and vacancy generation under irradiation conditions.
Step 10: the component field and the sequence parameter field of the current time step are calculated by a dynamics (model) module based on a phase field equation, and the visualization is carried out by PARAVIEW software to obtain the morphology evolution of helium bubbles of the current time step; the helium bubble density and size are quantitatively counted by a sequence parameter field of the current time step calculated by a dynamics (model) module based on a field equation.
And 11, acquiring the internal pressure of the helium bubble in the next time step according to the formula in the step 5 based on the density and the size in the step 10, and performing cyclic iteration to obtain the evolution process of the irradiation helium bubble. As shown in Table 1, the main physical properties of example 1 are provided
TABLE 1
As shown in fig. 4-5, the prediction technology of the metal material irradiation helium bubble evolution provided by the invention is used for simulating the size and the size distribution of helium bubbles under the condition of helium ion irradiation of 316H austenitic stainless steel at 550 ℃ and comparing with the experiment, and the influence of stress effect on the helium bubbles under the condition of helium ion irradiation, so that the phase field simulation has good prediction precision, the external stress effect can promote the formation of irradiation He bubbles, and the phase field simulation can make up for the defects of experimental study.
The embodiment result shows that the invention predicts the formation and evolution of helium bubbles under irradiation conditions and provides a method for quantitatively predicting the evolution of helium bubbles. The method lays a theoretical foundation for helium bubble evolution under more mechanical irradiation conditions, can be used as a theoretical foundation for microstructure prediction of nuclear power system structural materials under irradiation conditions, and improves the application value of calculation simulation.
The present invention is described with reference to flowchart illustrations and/or block diagrams of methods, apparatus (systems) and computer program products according to embodiments of the invention. It will be understood that each flow and/or block of the flowchart illustrations and/or block diagrams, and combinations of flows and/or blocks in the flowchart illustrations and/or block diagrams, can be implemented by computer program instructions. These computer program instructions may be provided to a processor of a general purpose computer, special purpose computer, embedded processor, or other programmable data processing apparatus to produce a machine, such that the instructions, which execute via the processor of the computer or other programmable data processing apparatus, create means for implementing the functions specified in the flowchart flow or flows and/or block diagram block or blocks.
In the description of the present invention, it should be understood that the terms "first," "second," and the like are used for descriptive purposes only and are not to be construed as indicating or implying a relative importance or number of technical features indicated. Thus, a feature defining "a first" or "a second" may explicitly or implicitly include one or more such feature. In the description of the present invention, the meaning of "a plurality" is two or more, unless explicitly defined otherwise.
It will be apparent to those skilled in the art that various modifications and variations can be made to the present invention without departing from the spirit or scope of the invention. Thus, it is intended that the present invention also include such modifications and alterations insofar as they come within the scope of the appended claims or the equivalents thereof.
Claims (9)
1. A prediction method for evolution of helium bubbles irradiated by a metal material, comprising the following steps:
Acquiring chemical free energy density of the nuclear power structural material based on vacancy forming energy, helium atom forming energy, gas constant, molar volume fraction and absolute temperature of the nuclear power structural material;
Acquiring elastic free energy density of the nuclear power structural material based on the elastic constant and the elastic strain of the nuclear power structural material;
Based on the chemical free energy density and the elastic free energy density, constructing a phase field equation thermodynamic model for describing the evolution of the irradiation helium bubble of the metal structural material of the nuclear power system; establishing a dynamic model of a phase field equation by acquiring the interfacial mobility, the chemical mobility of helium and vacancies and the generation rate of helium and vacancies under irradiation conditions, and predicting the irradiation helium bubble evolution of the nuclear power structural material;
In the process of predicting the irradiation helium bubble evolution of the nuclear power structural material, a component field and a sequence parameter field of the current time step are obtained, visualization is carried out, the morphology evolution of the helium bubble of the current time step is obtained, and after quantitative statistics is carried out on the density and the size of the helium bubble according to the sequence parameter field, iterative calculation is carried out, so that the evolution process of the irradiation helium bubble is obtained.
2. A prediction method for helium bubble evolution by metal material irradiation according to claim 1, wherein:
in the process of obtaining vacancy forming energy and helium atom forming energy of a nuclear power structural material, obtaining the vacancy forming energy and the helium atom forming energy respectively by obtaining the total energy of the optimized unit cell containing vacancies and the total energy of the optimized unit cell containing interstitial helium atoms and carrying out molecular dynamics calculation according to the total energy and the total particle number of the optimized complete unit cell.
3. A prediction method for helium bubble evolution by metal material irradiation according to claim 2, wherein:
In the process of acquiring the chemical free energy density, generating the chemical free energy density by setting an interpolation function based on the first free energy density of the substrate and the second free energy density of the helium bubble, wherein the first free energy density and the second free energy density are acquired according to the vacancy concentration and the helium concentration.
4. A predictive method for the evolution of a helium bubble irradiated with a metallic material according to claim 3, characterized in that:
In the process of obtaining the first free energy density, the first free energy density is obtained from the mole volume fraction, the avogalileo constant, the gas constant, and the absolute temperature based on the vacancy concentration and the helium concentration.
5. A predictive method for evolution of a helium bubble irradiated with a metallic material according to claim 4, wherein:
in the process of obtaining the second free energy density, the second free energy density is obtained based on the vacancy concentration and the helium concentration, based on an equilibrium concentration of helium in the helium bubble, and a maximum concentration of helium in the helium bubble, and based on the molar volume fraction, the gas constant, and the absolute temperature.
6. A predictive method for the evolution of a helium bubble irradiated with a metallic material according to claim 5, wherein:
In the process of acquiring the elastic constant and the elastic strain, acquiring the elastic constant of the nuclear power structural material by acquiring small strain in the j direction of the nuclear power structural material, stress under a positive strain condition and stress under a negative strain condition;
And acquiring the elastic strain according to the intrinsic strain of the irradiation helium bubble of the nuclear power structural material and the plastic strain of the nuclear power structural material based on the total strain of the nuclear power structural material.
7. A predictive method for the evolution of a helium bubble irradiated with a metallic material according to claim 6, characterized in that:
In the process of acquiring the intrinsic strain of the irradiated helium bubble, the intrinsic strain of the irradiated helium bubble is acquired according to a kronecker function by acquiring the components of the internal pressure of the helium bubble and the elastic constant, wherein the internal pressure of the helium bubble is acquired by the concentration of helium in the helium bubble, the boltzmann constant, the absolute temperature, the atomic volume and the van der waals constant.
8. A predictive method for the evolution of a helium bubble irradiated with a metallic material according to claim 7, wherein:
In the process of obtaining the plastic strain, the plastic strain is obtained according to an initial plastic shear rate, a dislocation shear rate, a strain sensitivity index, schimid tensor factors, a stress tensor, a critical shear stress, the total slip system quantity and a current slip system.
9. A predictive system for evolution of a helium bubble irradiated with a metallic material, comprising:
The data acquisition module is used for acquiring vacancy formation energy, helium atom formation energy, gas constant, mole volume fraction and absolute temperature of the nuclear power structural material;
the chemical free energy density calculation module is used for obtaining the chemical free energy density of the nuclear power structural material according to the vacancy forming energy, the helium atom forming energy, the gas constant, the molar volume fraction and the absolute temperature of the nuclear power structural material;
The elastic free energy density calculation module is used for obtaining the elastic free energy density of the nuclear power structural material based on the elastic constant and the elastic strain of the nuclear power structural material;
The irradiation helium bubble evolution prediction module is used for constructing a phase field equation thermodynamic model for describing the irradiation helium bubble evolution of the metal structure material of the nuclear power system based on the chemical free energy density and the elastic free energy density; the method comprises the steps of obtaining interfacial mobility, chemical mobility of helium and vacancies and generation rate of helium and vacancies under irradiation conditions, constructing a dynamic model of a phase field equation, and predicting irradiation helium bubble evolution of a nuclear power structural material, wherein in the process of predicting irradiation helium bubble evolution of the nuclear power structural material, a component field and a sequence parameter field of a current time step are obtained, visualization is carried out, morphology evolution of the helium bubble of the current time step is obtained, and iterative calculation is carried out after quantitative statistics is carried out on helium bubble density and size according to the sequence parameter field, so that an evolution process of the irradiation helium bubble is obtained.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202311453483.6A CN117497102B (en) | 2023-11-01 | 2023-11-01 | Prediction method and system for helium bubble evolution of metal material irradiation |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202311453483.6A CN117497102B (en) | 2023-11-01 | 2023-11-01 | Prediction method and system for helium bubble evolution of metal material irradiation |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN117497102A CN117497102A (en) | 2024-02-02 |
| CN117497102B true CN117497102B (en) | 2024-07-02 |
Family
ID=89682220
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN202311453483.6A Active CN117497102B (en) | 2023-11-01 | 2023-11-01 | Prediction method and system for helium bubble evolution of metal material irradiation |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN117497102B (en) |
Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN113255136A (en) * | 2021-05-28 | 2021-08-13 | 大连理工大学 | Phase field simulation method and system for predicting irradiation bubble evolution |
| CN114283893A (en) * | 2021-12-22 | 2022-04-05 | 中北大学 | Simulation method for vacancy and interstitial atom defects in iron-copper-manganese-nickel quaternary alloy |
Family Cites Families (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US7358282B2 (en) * | 2003-12-05 | 2008-04-15 | Kimberly-Clark Worldwide, Inc. | Low-density, open-cell, soft, flexible, thermoplastic, absorbent foam and method of making foam |
| CN114678089B (en) * | 2022-03-31 | 2024-04-09 | 西安交通大学 | Method for determining appearance of irradiation bubble in nuclear material and influence of irradiation bubble on force and thermal performance |
| CN114970106B (en) * | 2022-04-28 | 2023-03-21 | 天津大学 | Method and system for predicting radiation hardening based on microstructure |
-
2023
- 2023-11-01 CN CN202311453483.6A patent/CN117497102B/en active Active
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN113255136A (en) * | 2021-05-28 | 2021-08-13 | 大连理工大学 | Phase field simulation method and system for predicting irradiation bubble evolution |
| CN114283893A (en) * | 2021-12-22 | 2022-04-05 | 中北大学 | Simulation method for vacancy and interstitial atom defects in iron-copper-manganese-nickel quaternary alloy |
Also Published As
| Publication number | Publication date |
|---|---|
| CN117497102A (en) | 2024-02-02 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Xu et al. | Modeling lattice strain evolution during uniaxial deformation of textured Zircaloy-2 | |
| Zhuang et al. | Elastic and thermodynamic properties of complex Mg-Al intermetallic compounds via orbital-free density functional theory | |
| Cai et al. | Modeling the room temperature deformation of a two-phase zirconium alloy | |
| Phillpot et al. | Thermal conductivity of uo 2 fuel: Predicting fuel performance from simulation | |
| Morin et al. | Direct numerical determination of the asymptotic cyclic behavior of pseudoelastic shape memory structures | |
| Alawadi et al. | Measurement and modeling of micro residual stresses in zirconium crystals in three dimension | |
| Vincent et al. | Porous polycrystal plasticity modeling of neutron-irradiated austenitic stainless steels | |
| Patra et al. | Ρ-cp: Open source dislocation density based crystal plasticity framework for simulating temperature-and strain rate-dependent deformation | |
| Baker et al. | Energy to form and to move vacant lattice sites in graphite | |
| Niezgoda et al. | Introducing grain boundary influenced stochastic effects into constitutive models: application to twin nucleation in hexagonal close-packed metals | |
| Wang et al. | A microstructure-based study of irradiation hardening in stainless steel: Experiment and phase field modeling | |
| Yu et al. | A stochastic solver based on the residence time algorithm for crystal plasticity models | |
| Jokisaari | Irradiation-induced internal stresses in polycrystalline α-uranium: A mesoscale mechanical approach | |
| CN117497102B (en) | Prediction method and system for helium bubble evolution of metal material irradiation | |
| CN114970106B (en) | Method and system for predicting radiation hardening based on microstructure | |
| Ahn et al. | Prediction of the in-reactor deformation of Zr-2.5 wt% Nb pressure tubes using the crystal plasticity finite element method framework | |
| Ahmed et al. | Phase-field modeling of microstructure evolution in nuclear materials | |
| Griffiths | Microstructural Effects on Irradiation Creep of Reactor Core Materials | |
| CN112926205A (en) | Zirconium-based alloy irradiation damage simulation method and model system based on cluster dynamics | |
| Cho et al. | An Internal State Variable Elastoviscoplasticity-Damage Model for Irradiated Metals | |
| Wang et al. | An atomistic study of fundamental bulk and defect properties in α-uranium | |
| Liu et al. | Experimental and numerical analysis of the uniaxial tensile properties of F321 austenitic stainless steel at different temperatures | |
| Nguyen et al. | Modeling of microstructure effects on the mechanical behavior of ultrafine-grained nickels processed by severe plastic deformation by crystal plasticity finite element model | |
| Fedotov et al. | Recovery of the mechanical properties of an irradiated E110 alloy | |
| Cai et al. | Porosity effect on the thermal and mechanical properties of U-50Zr alloy: A molecular dynamics study |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| GR01 | Patent grant |